Instantaneous Normal Mode Analysis of Supercooled Water

E. La Nave; A. Scala; F. W. Starr; F. Sciortino; H. E. Stanley

doi:10.1103/PhysRevLett.84.4605

Instantaneous Normal Mode Analysis of Supercooled Water

E. La Nave, A. Scala, F. W. Starr, F. Sciortino, and H. E. Stanley

Phys. Rev. Lett. 84, 4605 – Published 15 May 2000

Abstract

We use the instantaneous normal mode approach to provide a description of the local curvature of the potential energy surface of a model for water. We focus on the region of the phase diagram in which the dynamics may be described by mode-coupling theory. We find that the diffusion constant depends on the fraction of directions in configuration space connecting different local minima, supporting the hypothesis that the dynamics are controlled by the geometric properties of configuration space. Furthermore, we find a relation between the number of basins accessed in equilibrium and the connectivity between them.

Received 3 September 1999

DOI:https://doi.org/10.1103/PhysRevLett.84.4605

Authors & Affiliations

E. La Nave¹, A. Scala¹, F. W. Starr^1,*, F. Sciortino², and H. E. Stanley¹

¹Center for Polymer Studies and Department of Physics, Boston University, Boston, Massachusetts 02215
²Dipartmento di Fisica e I.N.F.M., Universitá di Roma “La Sapienza,” Piazzale Aldo Moro 2, I-00185, Roma, Italy

^*Current address: Polymers Division and Center for Theoretical and Computational Materials Science, National Institute of Standards and Technology, Gaithersburg, MD 20899.